LiH3(SeO3)2

Alexandria ALEX

Alex-ID: agm003233147 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

LiH3(SeO3)2

Alex-ID

agm003233147

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

274.32

Å³

Cell a

8.1045

Cell b

5.5779

Cell c

7.2006

α angle

57.43

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiH3(SeO3)2

2.00 · 8.3%

6.00 · 25.0%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0041

eV/atom

Formation energy

-1.4431

eV/atom

Corrected total energy

-131.3611

Raw total energy

-122.9336

Electronic Structure

Indirect band gap

4.3048

Direct band gap

4.3571

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_80_spg7

Decomposition

LiHSeO3 H2O SeO2

Computed at

2021-12-10 20:47:39.918375

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003233147).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003233147
data_agm003233147
_cell_length_a     8.10450
_cell_length_b     5.57786
_cell_length_c     7.20059
_cell_angle_alpha  57.43048
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.31835
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.23772 0.47746 0.99770 1.00000
  Li2 Li 0.76228 0.47746 0.49770 1.00000
  H1 H 0.14623 0.56443 0.33306 1.00000
  H2 H 0.85377 0.56443 0.83306 1.00000
  H3 H 0.38846 0.46852 0.60792 1.00000
  H4 H 0.61154 0.46852 0.10792 1.00000
  H5 H 0.23023 0.97249 0.55528 1.00000
  H6 H 0.76977 0.97249 0.05528 1.00000
  Se1 Se 0.38778 0.85901 0.22939 1.00000
  Se2 Se 0.61222 0.85901 0.72939 1.00000
  Se3 Se 0.10463 0.14468 0.76992 1.00000
  Se4 Se 0.89537 0.14468 0.26992 1.00000
  O1 O 0.22557 0.66562 0.19607 1.00000
  O2 O 0.77443 0.66562 0.69607 1.00000
  O3 O 0.27397 0.30526 0.80008 1.00000
  O4 O 0.72603 0.30526 0.30008 1.00000
  O5 O 0.28463 0.05827 0.30159 1.00000
  O6 O 0.71537 0.05827 0.80159 1.00000
  O7 O 0.20820 0.89620 0.71610 1.00000
  O8 O 0.79180 0.89620 0.21610 1.00000
  O9 O 0.47597 0.57927 0.48195 1.00000
  O10 O 0.52403 0.57927 0.98195 1.00000
  O11 O 0.02758 0.39454 0.51674 1.00000
  O12 O 0.97242 0.39454 0.01674 1.00000

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